Information card for entry 4347669

Structure parameters

• Common name: usu224
• Formula: C27 H21 Cl2 Cu N3 O6
• Calculated formula: C27 H21 Cl2 Cu N3 O6
• SMILES: [Cu]12([O]=C(c3ccccc3)C(Cl)=C(O1)c1ccccc1)(OCl(=O)(=O)=O)[n]1ccccc1c1[n]2cccc1.N#CC
• Title of publication: Anion Effects in Oxidative Aliphatic Carbon-Carbon Bond Cleavage Reactions of Cu(II) Chlorodiketonate Complexes.
• Authors of publication: Saraf, Sushma L.; Miłaczewska, Anna; Borowski, Tomasz; James, Christopher D.; Tierney, David L.; Popova, Marina; Arif, Atta M.; Berreau, Lisa M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 14
• Pages of publication: 6916 - 6928
• a: 9.0564 ± 0.0003 Å
• b: 20.6815 ± 0.0008 Å
• c: 14.3598 ± 0.0005 Å
• α: 90°
• β: 106.036 ± 0.002°
• γ: 90°
• Cell volume: 2584.93 ± 0.16 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No